N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C17H20N4O3 — CID 125175762

IUPACN-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1
InChIInChI=1S/C17H20N4O3/c1-11-2-4-13(5-3-11)21-7-6-12(10-21)8-18-15(22)14-9-19-17(24)20-16(14)23/h2-5,9,12H,6-8,10H2,1H3,(H,18,22)(H2,19,20,23,24)/t12-/m0/s1
InChIKeyLCJWVYIPBLFTEK-LBPRGKRZSA-N
MW328.37 g/mol
LogP0.63
Rot. Bonds4

About N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 125175762) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID125175762
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1
InChIInChI=1S/C17H20N4O3/c1-11-2-4-13(5-3-11)21-7-6-12(10-21)8-18-15(22)14-9-19-17(24)20-16(14)23/h2-5,9,12H,6-8,10H2,1H3,(H,18,22)(H2,19,20,23,24)/t12-/m0/s1
InChIKeyLCJWVYIPBLFTEK-LBPRGKRZSA-N
XLogP0.63
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95149559
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
CID 46403357
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
5-ethyl-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281867
1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55678752
6-methyl-3-nitro-2-oxo-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-1H-pyridine-4-carboxamide
CID 124877536
N-[[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 95218334
1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 98313560
2-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 70727053

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 125175762) is N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1ccc(N2CC[C@@H](CNC(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1.
What is the InChIKey of N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is LCJWVYIPBLFTEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-2-4-13(5-3-11)21-7-6-12(10-21)8-18-15(22)14-9-19-17(24)20-16(14)23/h2-5,9,12H,6-8,10H2,1H3,(H,18,22)(H2,19,20,23,24)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 125175762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).